(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one

C16H24O2 — CID 100965051

IUPAC(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one
SMILESC=CCOC1CCC(C)(C)C(/C=C/C(C)=O)=C1C
InChIInChI=1S/C16H24O2/c1-6-11-18-15-9-10-16(4,5)14(13(15)3)8-7-12(2)17/h6-8,15H,1,9-11H2,2-5H3/b8-7+
InChIKeyPMZUDBXEJOQSHQ-BQYQJAHWSA-N
MW248.37 g/mol
LogP3.84
Rot. Bonds5

About (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one

(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one (PubChem CID 100965051) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one
PubChem CID100965051
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one
SMILESC=CCOC1CCC(C)(C)C(/C=C/C(C)=O)=C1C
InChIInChI=1S/C16H24O2/c1-6-11-18-15-9-10-16(4,5)14(13(15)3)8-7-12(2)17/h6-8,15H,1,9-11H2,2-5H3/b8-7+
InChIKeyPMZUDBXEJOQSHQ-BQYQJAHWSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Ochracene E
CID 132487831
ethyl (2E,4E)-10-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522924
propan-2-yl (2E,4E)-10-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 44283815
(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 44287104
(E)-2,4,4-Trimethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-yl acetate
CID 14830634
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 87442185
4-Methyl-6-[(1e,3e)-2-methyl-4-(2,6,6-tri-methylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-5,6-dihydro-2h-pyran-2-one
CID 11483439
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-prop-2-enoyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 44269664
(2E,4E,6E,8E)-9-(3-Methoxy-2,6,6-trimethylcyclohex-1-EN-1-YL)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 46782171
Ionyl tiglate, methyl-beta-(E)-
CID 91698171
Ionyl angelate, methyl-beta-(E)-
CID 91698172
propan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 15384868

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one (CID 100965051) is (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one is C=CCOC1CCC(C)(C)C(/C=C/C(C)=O)=C1C.
What is the InChIKey of (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one?
The InChIKey is PMZUDBXEJOQSHQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-11-18-15-9-10-16(4,5)14(13(15)3)8-7-12(2)17/h6-8,15H,1,9-11H2,2-5H3/b8-7+.
What are the key properties of (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one?
(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 100965051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).